4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide

C7H10BrNS — CID 22220711

IUPAC4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide
SMILESC#CC[N+]1=CSCC1C.[Br-]
InChIInChI=1S/C7H10NS.BrH/c1-3-4-8-6-9-5-7(8)2;/h1,6-7H,4-5H2,2H3;1H/q+1;/p-1
InChIKeyIUBALRWYWJCAQX-UHFFFAOYSA-M
MW220.13 g/mol
LogP-2.20
Rot. Bonds1

About 4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide

4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide (PubChem CID 22220711) has the molecular formula C7H10BrNS and a molecular weight of 220.13 g/mol. Its IUPAC name is 4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide.

Molecular Properties

Compound Name4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide
PubChem CID22220711
Molecular FormulaC7H10BrNS
Molecular Weight220.13 g/mol
Exact Mass218.97
IUPAC Name4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide
SMILESC#CC[N+]1=CSCC1C.[Br-]
InChIInChI=1S/C7H10NS.BrH/c1-3-4-8-6-9-5-7(8)2;/h1,6-7H,4-5H2,2H3;1H/q+1;/p-1
InChIKeyIUBALRWYWJCAQX-UHFFFAOYSA-M
XLogP-2.20
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.13
LogP ≤ 5-2.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide?
The IUPAC name of 4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide (CID 22220711) is 4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide.
What is the SMILES notation for 4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide?
The canonical SMILES for 4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide is C#CC[N+]1=CSCC1C.[Br-].
What is the InChIKey of 4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide?
The InChIKey is IUBALRWYWJCAQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10NS.BrH/c1-3-4-8-6-9-5-7(8)2;/h1,6-7H,4-5H2,2H3;1H/q+1;/p-1.
What are the key properties of 4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide?
4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide has a molecular weight of 220.13 g/mol, XLogP of -2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-prop-2-ynyl-4,5-dihydro-1,3-thiazol-3-ium bromide is sourced from PubChem (CID 22220711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).